3-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 860002
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(n(ccn1)CCC(=O)Nc1nccs1)c1nc(ncc1)C(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H18N6OS/c1-11(2)14-17-5-3-12(20-14)15-18-6-9-22(15)8-4-13(23)21-16-19-7-10-24-16/h3,5-7,9-11H,4,8H2,1-2H3,(H,19,21,23)
• InChIKey: CLDVZSWJRUTNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7655945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7336872
• LogD (pH = 7.4): 2.7353764
• Log P: 2.735581
• Molar Refractivity: 102.8722 cm^3
• Polarizability: 35.203213 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.48
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6